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1369773-39-6 | [1,1'-Biphenyl]-4-pentanoic acid, γ-[(3-carboxy-1-oxopropyl)amino]-α-methyl-, 4-ethyl ester, calcium salt (2:1), (αR,γS)-
CAS No: 1369773-39-6 Catalog No: AG0012M5 MDL No:MFCD28137893
Product Description
Catalog Number:
AG0012M5
Chemical Name:
[1,1'-Biphenyl]-4-pentanoic acid, γ-[(3-carboxy-1-oxopropyl)amino]-α-methyl-, 4-ethyl ester, calcium salt (2:1), (αR,γS)-
CAS Number:
1369773-39-6
Molecular Formula:
C48H56CaN2O10
Molecular Weight:
861.0436
MDL Number:
MFCD28137893
IUPAC Name:
calcium;4-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoate
InChI:
InChI=1S/2C24H29NO5.Ca/c2*1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19;/h2*4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28);/q;;+2/p-2/t2*17-,21+;/m11./s1
InChI Key:
DDLCKLBRBPYKQS-OXXXZDCLSA-L
SMILES:
CCOC(=O)[C@@H](C[C@@H](Cc1ccc(cc1)c1ccccc1)NC(=O)CCC(=O)[O-])C.CCOC(=O)[C@@H](C[C@@H](Cc1ccc(cc1)c1ccccc1)NC(=O)CCC(=O)[O-])C.[Ca+2]
EC Number:
935-847-3
Properties
Complexity:
544
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
860.356g/mol
Formal Charge:
0
Heavy Atom Count:
61
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
861.058g/mol
Monoisotopic Mass:
860.356g/mol
Rotatable Bond Count:
22
Topological Polar Surface Area:
191A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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